2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde

C6H5Br2NO2 — CID 174824992

IUPAC2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1NCC(Br)=C1Br
InChIInChI=1S/C6H5Br2NO2/c7-3-1-9-6(5(3)8)4(11)2-10/h2,6,9H,1H2
InChIKeyWSUIGULOYDBAGY-UHFFFAOYSA-N
MW282.92 g/mol
LogP0.73
Rot. Bonds2

About 2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde

2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde (PubChem CID 174824992) has the molecular formula C6H5Br2NO2 and a molecular weight of 282.92 g/mol. Its IUPAC name is 2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde
PubChem CID174824992
Molecular FormulaC6H5Br2NO2
Molecular Weight282.92 g/mol
Exact Mass280.87
IUPAC Name2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1NCC(Br)=C1Br
InChIInChI=1S/C6H5Br2NO2/c7-3-1-9-6(5(3)8)4(11)2-10/h2,6,9H,1H2
InChIKeyWSUIGULOYDBAGY-UHFFFAOYSA-N
XLogP0.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.92
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde (CID 174824992) is 2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde is O=CC(=O)C1NCC(Br)=C1Br.
What is the InChIKey of 2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde?
The InChIKey is WSUIGULOYDBAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br2NO2/c7-3-1-9-6(5(3)8)4(11)2-10/h2,6,9H,1H2.
What are the key properties of 2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde?
2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde has a molecular weight of 282.92 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dibromo-2,5-dihydro-1H-pyrrol-2-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174824992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).